Interfacial properties of a ZnO/PTFE composite from density functional tight-binding simulations.

Metal-oxide-reinforced plastic nanocomposites are widely used in high-tech industries, but the reinforcement mechanism of the metal oxide is not fully understood. Here we investigate the interfacial properties of a zinc-oxide-reinforced amorphous polytetrafluoroethylene (a-PTFE) composite as a prototype for such composites using superlattice modeling and density functional tight-binding molecular dynamics simulations. To study the ZnO/a-PTFE composites, the superlattice supercells are built using a ZnO (112̄0) surface supercell and a-PTFE layer with an experimental density of 1.

Defect formation and ambivalent effects on electrochemical performance in layered sodium titanate NaTiO.

Point defects can be formed readily in layered transition metal oxides used as electrode materials for alkali-ion batteries but their influence on the electrode performance is yet obscure. In this work, we report a systematic first-principles study of intrinsic point defects and defect complexes in sodium titanate NaTiO, a low-voltage anode material for sodium-ion batteries. Within the density functional theory framework, we calculate the defect formation energies with a set of atomic chemical potentials, which define the synthesis conditions for the stable NaTiO compound.

Point defects and their impact on electrochemical performance in NaMnO for sodium-ion battery cathode application.

Sodium manganese oxide Na.MnO (NMO) in an open structure with large tunnels is of great interest for sodium-ion battery cathode materials due to its high electrode voltage and capacity. However, its practical application is limited by poor rate performance, which can be tuned and improved by controlling point defects.